From 78eb29c91306d51c54ff1af1c28072a6efe41440 Mon Sep 17 00:00:00 2001
From: Lauri Himanen <6513318+lauri-codes@users.noreply.github.com>
Date: Fri, 3 May 2024 09:20:03 +0300
Subject: [PATCH] Interface fix (#3)

* Changed interface

* Removed archive from constructor

* Removed use of old variable

* Fixed test calls.
---
 simulationworkflownormalizer/normalizer.py | 24 +++++++++++-----------
 tests/test_simulationworkflownormalizer.py |  4 ++--
 2 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/simulationworkflownormalizer/normalizer.py b/simulationworkflownormalizer/normalizer.py
index ae836fa..fcab4af 100644
--- a/simulationworkflownormalizer/normalizer.py
+++ b/simulationworkflownormalizer/normalizer.py
@@ -33,20 +33,20 @@ class SimulationWorkflowNormalizer(Normalizer):
     This normalizer produces information specific to a simulation workflow.
     """
 
-    def __init__(self, entry_archive: EntryArchive):
-        super().__init__(entry_archive)
+    def __init__(self):
+        super().__init__()
         self._elastic_programs = ['elastic']
         self._phonon_programs = ['phonopy']
         self._molecular_dynamics_programs = ['lammps']
 
-    def _resolve_workflow(self):
-        if not self.entry_archive.run:
+    def _resolve_workflow(self, archive: EntryArchive):
+        if not archive.run:
             return
 
         # resolve it from parser
         workflow = None
         try:
-            program_name = self.entry_archive.run[-1].program.name
+            program_name = archive.run[-1].program.name
         except Exception:
             program_name = None
 
@@ -66,20 +66,20 @@ def _resolve_workflow(self):
         if workflow is None:
             # workflow references always to the last run
             # TODO decide if workflow should map to each run
-            if len(self.entry_archive.run[-1].calculation) == 1:
+            if len(archive.run[-1].calculation) == 1:
                 workflow = SinglePoint()
             else:
                 workflow = GeometryOptimization()
 
         return workflow
 
-    def normalize(self, logger=None) -> None:
+    def normalize(self, archive: EntryArchive, logger=None) -> None:
         logger = logger if logger is not None else get_logger(__name__)
-        super().normalize(logger)
+        super().normalize(archive, logger)
 
-        # Do nothing if section_run is not present
-        if not self.entry_archive.run:
+        # Do nothing if run section is not present
+        if not archive.run:
             return
 
-        if not self.entry_archive.workflow2:
-            self.entry_archive.workflow2 = self._resolve_workflow()
+        if not archive.workflow2:
+            archive.workflow2 = self._resolve_workflow(archive)
diff --git a/tests/test_simulationworkflownormalizer.py b/tests/test_simulationworkflownormalizer.py
index 32729f0..9733d21 100644
--- a/tests/test_simulationworkflownormalizer.py
+++ b/tests/test_simulationworkflownormalizer.py
@@ -46,7 +46,7 @@ def test_resolve_workflow_from_program_name(
 ):
     run = Run(program=Program(name=program_name))
     entry_archive.run.append(run)
-    SimulationWorkflowNormalizer(entry_archive).normalize(get_logger(__name__))
+    SimulationWorkflowNormalizer().normalize(entry_archive, get_logger(__name__))
     assert isinstance(entry_archive.workflow2, workflow_class)
 
 
@@ -58,5 +58,5 @@ def test_resolve_workflow_from_calculation(
 ):
     run = Run(calculation=[Calculation() for _ in range(n_calculations)])
     entry_archive.run.append(run)
-    SimulationWorkflowNormalizer(entry_archive).normalize(get_logger(__name__))
+    SimulationWorkflowNormalizer().normalize(entry_archive, get_logger(__name__))
     assert isinstance(entry_archive.workflow2, workflow_class)